1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-(2-methoxyphenoxy)-2-methylpropan-1-one

• ChemBase编号: 414183
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)(C)C)CC(CC1)(CN(C)C)O
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCC(C1)(O)CN(C)C)(C)C
• InChI: InChI=1S/C18H28N2O4/c1-17(2,24-15-9-7-6-8-14(15)23-5)16(21)20-11-10-18(22,13-20)12-19(3)4/h6-9,22H,10-13H2,1-5H3
• InChIKey: UGQZADJHFWNHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-(2-methoxyphenoxy)-2-methylpropan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-(2-methoxyphenoxy)-2-methylpropan-1-one
• 别名: 3-[(dimethylamino)methyl]-1-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.983195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2176805
• LogD (pH = 7.4): -0.6197722
• Log P: 0.9783393
• 摩尔折射率: 92.6594 cm^3
• 极化性: 36.414986 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.12
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6